matcalc.backend package

Provides various backends of running simulations.

run_pes_calc(*arg, **kwargs) → SimulationResult[source]

Executes the potential energy surface (PES) calculation using the appropriate backend.

This function determines the backend to use for the PES calculation based on the environment variable MATCALC_BACKEND. If the variable is set to “ASE” (case-insensitive) or is not explicitly provided, the ASE backend is used. Otherwise, the LAMMPS backend is selected. The function then forwards the arguments and keyword arguments to the respective backend function for execution.

Parameters:

• arg (tuple) – Variable-length positional arguments passed to the backend calculation function.

• kwargs (dict) – Arbitrary keyword arguments passed to the backend calculation function.

Returns:

The result of the potential energy surface calculation performed by the selected backend.

Return type:

SimulationResult